vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 09:11:18 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.77 1.11 0.73 0.75 0.32 NPAR = 3 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE C 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE C 08Apr2002 : energy of atom 1 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 4 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 5 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.217 0.527 0.328- 31 1.10 32 1.10 8 1.86 7 1.88 2 0.269 0.396 0.281- 34 1.10 36 1.10 35 1.10 7 1.87 3 0.139 0.455 0.230- 37 1.10 39 1.10 38 1.10 8 1.87 4 0.649 0.641 0.484- 53 1.10 52 1.10 12 1.85 13 1.86 5 0.556 0.582 0.504- 56 1.09 55 1.09 57 1.11 12 1.84 6 0.594 0.776 0.483- 60 1.10 58 1.10 59 1.10 13 1.88 7 0.271 0.489 0.287- 18 1.65 17 1.65 2 1.87 1 1.88 8 0.170 0.535 0.248- 20 1.67 19 1.67 1 1.86 3 1.87 9 0.361 0.539 0.362- 42 1.48 43 1.50 18 1.65 25 1.75 10 0.447 0.472 0.352- 44 1.50 45 1.50 25 1.73 27 1.75 11 0.376 0.421 0.488- 46 1.49 47 1.49 26 1.73 25 1.75 12 0.609 0.577 0.442- 22 1.64 21 1.65 5 1.84 4 1.85 13 0.642 0.727 0.438- 24 1.67 23 1.68 4 1.86 6 1.88 14 0.635 0.422 0.432- 63 1.49 64 1.49 22 1.65 28 1.74 15 0.569 0.321 0.362- 66 1.48 65 1.49 30 1.73 28 1.77 16 0.564 0.367 0.557- 68 1.49 67 1.50 29 1.72 28 1.76 17 0.283 0.521 0.188- 33 0.98 7 1.65 18 0.310 0.511 0.358- 7 1.65 9 1.65 19 0.195 0.562 0.154- 40 0.97 8 1.67 20 0.135 0.595 0.276- 41 0.97 8 1.67 21 0.599 0.585 0.334- 54 0.98 12 1.65 22 0.627 0.501 0.460- 12 1.64 14 1.65 23 0.638 0.715 0.328- 61 0.97 13 1.68 24 0.689 0.770 0.454- 62 0.97 13 1.67 25 0.395 0.474 0.403- 10 1.73 9 1.75 11 1.75 26 0.347 0.459 0.574- 48 1.02 49 1.02 11 1.73 27 0.459 0.557 0.342- 50 1.01 51 1.02 10 1.75 28 0.589 0.371 0.451- 14 1.74 16 1.76 15 1.77 29 0.600 0.386 0.643- 69 1.02 70 1.02 16 1.72 30 0.604 0.259 0.324- 71 1.02 72 1.02 15 1.73 31 0.205 0.498 0.387- 1 1.10 32 0.225 0.577 0.352- 1 1.10 33 0.258 0.543 0.158- 17 0.98 34 0.264 0.373 0.346- 2 1.10 35 0.301 0.377 0.254- 2 1.10 36 0.242 0.379 0.236- 2 1.10 37 0.112 0.462 0.180- 3 1.10 38 0.123 0.438 0.292- 3 1.10 39 0.161 0.415 0.206- 3 1.10 40 0.176 0.584 0.110- 19 0.97 41 0.106 0.583 0.302- 20 0.97 42 0.378 0.559 0.273- 9 1.48 43 0.361 0.597 0.425- 9 1.50 44 0.475 0.429 0.410- 10 1.50 45 0.450 0.446 0.259- 10 1.50 46 0.345 0.371 0.449- 11 1.49 47 0.416 0.388 0.527- 11 1.49 48 0.316 0.476 0.562- 26 1.02 49 0.363 0.490 0.617- 26 1.02 50 0.490 0.565 0.318- 27 1.01 51 0.456 0.581 0.403- 27 1.02 52 0.642 0.642 0.556- 4 1.10 53 0.683 0.625 0.473- 4 1.10 54 0.612 0.625 0.306- 21 0.98 55 0.557 0.580 0.577- 5 1.09 56 0.541 0.537 0.478- 5 1.09 57 0.536 0.626 0.483- 5 1.11 58 0.593 0.827 0.454- 6 1.10 59 0.596 0.782 0.556- 6 1.10 60 0.561 0.752 0.468- 6 1.10 61 0.645 0.752 0.289- 23 0.97 62 0.689 0.804 0.500- 24 0.97 63 0.646 0.417 0.336- 14 1.49 64 0.674 0.402 0.487- 14 1.49 65 0.528 0.289 0.395- 15 1.49 66 0.561 0.364 0.283- 15 1.48 67 0.527 0.416 0.566- 16 1.50 68 0.547 0.298 0.569- 16 1.49 69 0.606 0.435 0.660- 29 1.02 70 0.627 0.357 0.658- 29 1.02 71 0.629 0.270 0.280- 30 1.02 72 0.613 0.220 0.364- 30 1.02 LATTYP: Found a simple orthorhombic cell. ALAT = 15.0000000000 B/A-ratio = 1.3333333333 C/A-ratio = 2.0000000000 Lattice vectors: A1 = ( 0.0000000000, 0.0000000000, -15.0000000000) A2 = ( 0.0000000000, 20.0000000000, 0.0000000000) A3 = ( 30.0000000000, 0.0000000000, 0.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 9000.0000 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 position of ions in fractional coordinates (direct lattice) 0.216662290 0.526583340 0.328225600 0.268850430 0.396122740 0.280549450 0.138570530 0.455277850 0.229730360 0.648558590 0.640704370 0.484006440 0.556197700 0.582119640 0.504216120 0.593605690 0.776104270 0.483132550 0.270535870 0.489435030 0.286714860 0.170082870 0.534949670 0.247617540 0.361307370 0.539084710 0.362316380 0.446617280 0.472404840 0.352337400 0.375946360 0.421031250 0.487650920 0.608880860 0.577234970 0.441729260 0.642166080 0.726711470 0.438346780 0.634869310 0.422178130 0.432385260 0.569258720 0.321364110 0.361712410 0.564253660 0.366897070 0.557225010 0.282990200 0.520788440 0.187757400 0.309591370 0.511456280 0.358051630 0.194589620 0.561840800 0.153962910 0.134560010 0.595439530 0.275777720 0.598802790 0.585418800 0.333956330 0.626885160 0.500913910 0.460371180 0.637950500 0.714927000 0.327981300 0.688998150 0.770124790 0.453611630 0.394589050 0.473988530 0.402559720 0.347073390 0.459161680 0.573667680 0.458591800 0.557484770 0.342215560 0.588974910 0.371116020 0.451235830 0.599772420 0.385981820 0.643450890 0.603996630 0.258579000 0.323953280 0.205283430 0.498094970 0.386957620 0.224887740 0.577355630 0.352135500 0.257883230 0.542733670 0.157779820 0.263589730 0.372929800 0.346226430 0.300543630 0.376937640 0.253761960 0.242068500 0.379327450 0.235690100 0.112034850 0.461733090 0.179867490 0.122979600 0.437963740 0.292066310 0.160705800 0.415078260 0.206330140 0.175863010 0.584274070 0.110467100 0.106189680 0.582600080 0.301697620 0.377564200 0.558775880 0.272911520 0.361339500 0.597497110 0.424516180 0.475302540 0.429152130 0.410184690 0.450494240 0.446143050 0.259178740 0.344523710 0.371101350 0.448844010 0.415968980 0.387550370 0.526637600 0.315619130 0.476049550 0.562205020 0.362926120 0.490245360 0.617121160 0.489686350 0.565380860 0.317839000 0.455934870 0.581190580 0.402510520 0.641649800 0.641515070 0.556319310 0.683319980 0.624923550 0.473467310 0.612268460 0.624639220 0.306087930 0.556988320 0.579817560 0.576673060 0.541257280 0.536712510 0.477935740 0.536367340 0.626475150 0.482987910 0.592710650 0.826667360 0.453911890 0.595683220 0.781943620 0.556148980 0.561271000 0.752413370 0.468436310 0.644813600 0.752479400 0.289445420 0.689012830 0.803742030 0.499965500 0.645689800 0.417432330 0.335594050 0.673978510 0.401663780 0.487476670 0.527605480 0.289448300 0.395150280 0.561207390 0.364401960 0.282817080 0.527024560 0.416438000 0.565695970 0.547065060 0.297562900 0.568953940 0.605733270 0.434639430 0.659518420 0.626805480 0.356944000 0.657694560 0.628625710 0.269648300 0.279686800 0.613481730 0.220255720 0.364462810 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 1 1 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.033333333 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000 Length of vectors 0.033333333 0.050000000 0.066666667 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 1 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 129 number of dos NEDOS = 301 number of ions NIONS = 72 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = ****** max r-space proj IRMAX = 2501 max aug-charges IRDMAX= 4568 dimension x,y,z NGX = 150 NGY = 98 NGZ = 80 dimension x,y,z NGXF= 300 NGYF= 196 NGZF= 160 support grid NGXF= 300 NGYF= 196 NGZF= 160 ions per type = 6 10 8 6 42 NGX,Y,Z is equivalent to a cutoff of 8.31, 8.15, 8.87 a.u. NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.29, 17.73 a.u. SYSTEM = No title POSCAR = No title Startparameter for this run: NWRITE = 1 write-flag & timer PREC = normal normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 48.92 32.61 24.46*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 644.9 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = T real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = -0.00050 -0.00050 -0.00050 -0.00050 ROPT = -0.00050 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 2 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.5000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.206E-25a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 16.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 12.01 28.09 16.00 14.00 1.00 Ionic Valenz ZVAL = 4.00 4.00 6.00 5.00 1.00 Atomic Wigner-Seitz radii RWIGS = 0.77 1.11 0.73 0.75 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 1.00 NELECT = 184.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00 ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 38 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.19E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 125.00 843.54 Fermi-wavevector in a.u.,A,eV,Ry = 0.447645 0.845925 2.726412 0.200386 Thomas-Fermi vector in A = 1.426660 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = F correct potential (dipole corrections) IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = -- GGA type LEXCH = 8 internal setting for exchange type VOSKOWN= 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid LINTERFAST= F fast interpolation KINTER = 0 interpolate to denser k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run non-spin polarized calculation Variant of blocked Davidson Davidson routine will perform the subspace rotation perform sub-space diagonalisation after iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 37 real space projection scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.20 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 position of ions in fractional coordinates (direct lattice) 0.21666229 0.52658334 0.32822560 0.26885043 0.39612274 0.28054945 0.13857053 0.45527785 0.22973036 0.64855859 0.64070437 0.48400644 0.55619770 0.58211964 0.50421612 0.59360569 0.77610427 0.48313255 0.27053587 0.48943503 0.28671486 0.17008287 0.53494967 0.24761754 0.36130737 0.53908471 0.36231638 0.44661728 0.47240484 0.35233740 0.37594636 0.42103125 0.48765092 0.60888086 0.57723497 0.44172926 0.64216608 0.72671147 0.43834678 0.63486931 0.42217813 0.43238526 0.56925872 0.32136411 0.36171241 0.56425366 0.36689707 0.55722501 0.28299020 0.52078844 0.18775740 0.30959137 0.51145628 0.35805163 0.19458962 0.56184080 0.15396291 0.13456001 0.59543953 0.27577772 0.59880279 0.58541880 0.33395633 0.62688516 0.50091391 0.46037118 0.63795050 0.71492700 0.32798130 0.68899815 0.77012479 0.45361163 0.39458905 0.47398853 0.40255972 0.34707339 0.45916168 0.57366768 0.45859180 0.55748477 0.34221556 0.58897491 0.37111602 0.45123583 0.59977242 0.38598182 0.64345089 0.60399663 0.25857900 0.32395328 0.20528343 0.49809497 0.38695762 0.22488774 0.57735563 0.35213550 0.25788323 0.54273367 0.15777982 0.26358973 0.37292980 0.34622643 0.30054363 0.37693764 0.25376196 0.24206850 0.37932745 0.23569010 0.11203485 0.46173309 0.17986749 0.12297960 0.43796374 0.29206631 0.16070580 0.41507826 0.20633014 0.17586301 0.58427407 0.11046710 0.10618968 0.58260008 0.30169762 0.37756420 0.55877588 0.27291152 0.36133950 0.59749711 0.42451618 0.47530254 0.42915213 0.41018469 0.45049424 0.44614305 0.25917874 0.34452371 0.37110135 0.44884401 0.41596898 0.38755037 0.52663760 0.31561913 0.47604955 0.56220502 0.36292612 0.49024536 0.61712116 0.48968635 0.56538086 0.31783900 0.45593487 0.58119058 0.40251052 0.64164980 0.64151507 0.55631931 0.68331998 0.62492355 0.47346731 0.61226846 0.62463922 0.30608793 0.55698832 0.57981756 0.57667306 0.54125728 0.53671251 0.47793574 0.53636734 0.62647515 0.48298791 0.59271065 0.82666736 0.45391189 0.59568322 0.78194362 0.55614898 0.56127100 0.75241337 0.46843631 0.64481360 0.75247940 0.28944542 0.68901283 0.80374203 0.49996550 0.64568980 0.41743233 0.33559405 0.67397851 0.40166378 0.48747667 0.52760548 0.28944830 0.39515028 0.56120739 0.36440196 0.28281708 0.52702456 0.41643800 0.56569597 0.54706506 0.29756290 0.56895394 0.60573327 0.43463943 0.65951842 0.62680548 0.35694400 0.65769456 0.62862571 0.26964830 0.27968680 0.61348173 0.22025572 0.36446281 position of ions in cartesian coordinates (Angst): 6.49986870 10.53166680 4.92338400 8.06551290 7.92245480 4.20824175 4.15711590 9.10555700 3.44595540 19.45675770 12.81408740 7.26009660 16.68593100 11.64239280 7.56324180 17.80817070 15.52208540 7.24698825 8.11607610 9.78870060 4.30072290 5.10248610 10.69899340 3.71426310 10.83922110 10.78169420 5.43474570 13.39851840 9.44809680 5.28506100 11.27839080 8.42062500 7.31476380 18.26642580 11.54469940 6.62593890 19.26498240 14.53422940 6.57520170 19.04607930 8.44356260 6.48577890 17.07776160 6.42728220 5.42568615 16.92760980 7.33794140 8.35837515 8.48970600 10.41576880 2.81636100 9.28774110 10.22912560 5.37077445 5.83768860 11.23681600 2.30944365 4.03680030 11.90879060 4.13666580 17.96408370 11.70837600 5.00934495 18.80655480 10.01827820 6.90556770 19.13851500 14.29854000 4.91971950 20.66994450 15.40249580 6.80417445 11.83767150 9.47977060 6.03839580 10.41220170 9.18323360 8.60501520 13.75775400 11.14969540 5.13323340 17.66924730 7.42232040 6.76853745 17.99317260 7.71963640 9.65176335 18.11989890 5.17158000 4.85929920 6.15850290 9.96189940 5.80436430 6.74663220 11.54711260 5.28203250 7.73649690 10.85467340 2.36669730 7.90769190 7.45859600 5.19339645 9.01630890 7.53875280 3.80642940 7.26205500 7.58654900 3.53535150 3.36104550 9.23466180 2.69801235 3.68938800 8.75927480 4.38099465 4.82117400 8.30156520 3.09495210 5.27589030 11.68548140 1.65700650 3.18569040 11.65200160 4.52546430 11.32692600 11.17551760 4.09367280 10.84018500 11.94994220 6.36774270 14.25907620 8.58304260 6.15277035 13.51482720 8.92286100 3.88768110 10.33571130 7.42202700 6.73266015 12.47906940 7.75100740 7.89956400 9.46857390 9.52099100 8.43307530 10.88778360 9.80490720 9.25681740 14.69059050 11.30761720 4.76758500 13.67804610 11.62381160 6.03765780 19.24949400 12.83030140 8.34478965 20.49959940 12.49847100 7.10200965 18.36805380 12.49278440 4.59131895 16.70964960 11.59635120 8.65009590 16.23771840 10.73425020 7.16903610 16.09102020 12.52950300 7.24481865 17.78131950 16.53334720 6.80867835 17.87049660 15.63887240 8.34223470 16.83813000 15.04826740 7.02654465 19.34440800 15.04958800 4.34168130 20.67038490 16.07484060 7.49948250 19.37069400 8.34864660 5.03391075 20.21935530 8.03327560 7.31215005 15.82816440 5.78896600 5.92725420 16.83622170 7.28803920 4.24225620 15.81073680 8.32876000 8.48543955 16.41195180 5.95125800 8.53430910 18.17199810 8.69278860 9.89277630 18.80416440 7.13888000 9.86541840 18.85877130 5.39296600 4.19530200 18.40445190 4.40511440 5.46694215 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657 maximum and minimum number of plane-waves per node : 163657 163657 maximum number of plane-waves: 163657 maximum index in each direction: IXMAX= 48 IYMAX= 32 IZMAX= 24 IXMIN= -48 IYMIN= -32 IZMIN= -24 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 196 to avoid them WARNING: aliasing errors must be expected set NGY to 140 to avoid them WARNING: aliasing errors must be expected set NGZ to 98 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 563024. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7992. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 97 NGY = 65 NGZ = 49 (NGX =300 NGY =196 NGZ =160) gives a total of 308945 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 184.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2394 Maximum index for augmentation-charges 1430 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.085 Maximum number of real-space cells 2x 3x 4 Maximum number of reciprocal cells 4x 3x 2 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 330 total energy-change (2. order) : 0.1448828E+04 (-0.4423749E+04) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14815.98018513 -Hartree energ DENC = -20331.52140890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.14679558 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03717198 eigenvalues EBANDS = -1105.66469879 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1448.82799719 eV energy without entropy = 1448.79082521 energy(sigma->0) = 1448.81560653 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.1218289E+04 (-0.1141595E+04) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14815.98018513 -Hartree energ DENC = -20331.52140890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.14679558 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.05917733 eigenvalues EBANDS = -2323.97600746 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 230.53869387 eV energy without entropy = 230.47951654 energy(sigma->0) = 230.51896809 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) :-0.5985412E+03 (-0.5952683E+03) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14815.98018513 -Hartree energ DENC = -20331.52140890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.14679558 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.02082319 eigenvalues EBANDS = -2922.47886987 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -368.00252268 eV energy without entropy = -368.02334587 energy(sigma->0) = -368.00946374 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.6523497E+02 (-0.6500394E+02) number of electron 184.0000000 magnetization augmentation part 184.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14815.98018513 -Hartree energ DENC = -20331.52140890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.14679558 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03102278 eigenvalues EBANDS = -2987.72403593 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -433.23748915 eV energy without entropy = -433.26851193 energy(sigma->0) = -433.24783007 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) :-0.1437460E+01 (-0.1434926E+01) number of electron 184.0000031 magnetization augmentation part 8.2904032 magnetization Broyden mixing: rms(total) = 0.42742E+01 rms(broyden)= 0.42717E+01 rms(prec ) = 0.44346E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14815.98018513 -Hartree energ DENC = -20331.52140890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 424.14679558 PAW double counting = 5623.99163154 -5473.38338495 entropy T*S EENTRO = 0.03154959 eigenvalues EBANDS = -2989.16202322 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -434.67494963 eV energy without entropy = -434.70649922 energy(sigma->0) = -434.68546616 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4599858E+02 (-0.1512966E+02) number of electron 184.0000029 magnetization augmentation part 6.3761678 magnetization Broyden mixing: rms(total) = 0.20873E+01 rms(broyden)= 0.20865E+01 rms(prec ) = 0.21254E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1461 1.1461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14815.98018513 -Hartree energ DENC = -20761.15472912 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 449.47568326 PAW double counting = 10142.35260610 -9996.88059700 entropy T*S EENTRO = 0.04015279 eigenvalues EBANDS = -2533.73137942 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -388.67637266 eV energy without entropy = -388.71652545 energy(sigma->0) = -388.68975692 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 345 total energy-change (2. order) : 0.3440107E+01 (-0.1312614E+01) number of electron 184.0000031 magnetization augmentation part 6.0937390 magnetization Broyden mixing: rms(total) = 0.10437E+01 rms(broyden)= 0.10435E+01 rms(prec ) = 0.10690E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2865 1.2865 1.2865 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14815.98018513 -Hartree energ DENC = -20902.52550490 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 457.57533288 PAW double counting = 15041.58390170 -14896.81304589 entropy T*S EENTRO = 0.02567425 eigenvalues EBANDS = -2396.30451428 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -385.23626551 eV energy without entropy = -385.26193976 energy(sigma->0) = -385.24482359 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) : 0.1472050E+01 (-0.2256684E+00) number of electron 184.0000031 magnetization augmentation part 6.1852689 magnetization Broyden mixing: rms(total) = 0.43255E+00 rms(broyden)= 0.43250E+00 rms(prec ) = 0.45170E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4672 2.2602 1.0706 1.0706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14815.98018513 -Hartree energ DENC = -20977.24175632 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 461.61968355 PAW double counting = 17304.47077931 -17159.92124228 entropy T*S EENTRO = 0.03395655 eigenvalues EBANDS = -2323.94752703 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.76421549 eV energy without entropy = -383.79817204 energy(sigma->0) = -383.77553434 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5669924E+00 (-0.1008373E+00) number of electron 184.0000031 magnetization augmentation part 6.1617220 magnetization Broyden mixing: rms(total) = 0.10608E+00 rms(broyden)= 0.10599E+00 rms(prec ) = 0.12588E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3497 2.3000 1.1221 0.9884 0.9884 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14815.98018513 -Hartree energ DENC = -21060.00139447 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 465.71333325 PAW double counting = 18979.84921518 -18835.59650669 entropy T*S EENTRO = 0.03392223 eigenvalues EBANDS = -2244.41768327 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.19722305 eV energy without entropy = -383.23114528 energy(sigma->0) = -383.20853046 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) : 0.5657510E-01 (-0.1905760E-01) number of electron 184.0000031 magnetization augmentation part 6.1483854 magnetization Broyden mixing: rms(total) = 0.99977E-01 rms(broyden)= 0.99824E-01 rms(prec ) = 0.11711E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2076 2.3082 1.1417 0.9711 0.8085 0.8085 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14815.98018513 -Hartree energ DENC = -21081.25113570 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.29803662 PAW double counting = 19072.64311001 -18928.36318364 entropy T*S EENTRO = 0.04805415 eigenvalues EBANDS = -2223.73742012 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.14064796 eV energy without entropy = -383.18870210 energy(sigma->0) = -383.15666601 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.1658740E-01 (-0.2809807E-01) number of electron 184.0000031 magnetization augmentation part 6.1457395 magnetization Broyden mixing: rms(total) = 0.10224E+00 rms(broyden)= 0.10197E+00 rms(prec ) = 0.11942E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1858 2.2347 1.4082 1.1288 1.1288 0.9072 0.3073 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14815.98018513 -Hartree energ DENC = -21088.36410821 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.43212132 PAW double counting = 19083.61574866 -18939.31061917 entropy T*S EENTRO = 0.05120398 eigenvalues EBANDS = -2216.77029786 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.12406056 eV energy without entropy = -383.17526454 energy(sigma->0) = -383.14112855 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 363 total energy-change (2. order) : 0.2569430E-01 (-0.1186328E-01) number of electron 184.0000031 magnetization augmentation part 6.1490085 magnetization Broyden mixing: rms(total) = 0.97962E-01 rms(broyden)= 0.97660E-01 rms(prec ) = 0.11166E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1120 2.0036 2.0036 1.0808 1.0808 0.6740 0.6740 0.2675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14815.98018513 -Hartree energ DENC = -21103.51219143 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.65026206 PAW double counting = 19065.02213840 -18920.65623471 entropy T*S EENTRO = 0.05005703 eigenvalues EBANDS = -2201.87428832 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.09836625 eV energy without entropy = -383.14842328 energy(sigma->0) = -383.11505193 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) : 0.1626840E-01 (-0.1287799E-01) number of electron 184.0000031 magnetization augmentation part 6.1486336 magnetization Broyden mixing: rms(total) = 0.58325E-01 rms(broyden)= 0.58025E-01 rms(prec ) = 0.71031E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0854 2.2136 2.2136 1.1059 1.1059 0.6733 0.6733 0.3490 0.3490 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14815.98018513 -Hartree energ DENC = -21112.45000822 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.80537133 PAW double counting = 19058.49294650 -18914.10709218 entropy T*S EENTRO = 0.05592107 eigenvalues EBANDS = -2193.10112709 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.08209785 eV energy without entropy = -383.13801892 energy(sigma->0) = -383.10073821 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) : 0.9442986E-02 (-0.1301218E-02) number of electron 184.0000031 magnetization augmentation part 6.1445166 magnetization Broyden mixing: rms(total) = 0.38692E-01 rms(broyden)= 0.38616E-01 rms(prec ) = 0.49541E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1615 2.5851 2.5851 1.1021 1.1021 0.9000 0.7733 0.7733 0.3163 0.3163 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14815.98018513 -Hartree energ DENC = -21123.20228113 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 466.98171992 PAW double counting = 19051.84888571 -18907.43951989 entropy T*S EENTRO = 0.04920531 eigenvalues EBANDS = -2182.53255552 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.07265487 eV energy without entropy = -383.12186018 energy(sigma->0) = -383.08905664 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 309 total energy-change (2. order) : 0.4575889E-02 (-0.1444961E-02) number of electron 184.0000031 magnetization augmentation part 6.1415968 magnetization Broyden mixing: rms(total) = 0.19722E-01 rms(broyden)= 0.19686E-01 rms(prec ) = 0.27824E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1639 2.7181 2.7181 1.1350 1.1350 0.8662 0.8662 0.8379 0.7284 0.3169 0.3169 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14815.98018513 -Hartree energ DENC = -21141.01204243 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.25844705 PAW double counting = 19043.08536906 -18898.64997738 entropy T*S EENTRO = 0.05023740 eigenvalues EBANDS = -2165.02200342 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.06807898 eV energy without entropy = -383.11831638 energy(sigma->0) = -383.08482478 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.5391436E-02 (-0.5717800E-03) number of electron 184.0000031 magnetization augmentation part 6.1399142 magnetization Broyden mixing: rms(total) = 0.16006E-01 rms(broyden)= 0.15994E-01 rms(prec ) = 0.22321E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1975 3.3182 2.5005 1.2345 1.2345 0.8638 0.8638 0.9629 0.7820 0.7820 0.3154 0.3154 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14815.98018513 -Hartree energ DENC = -21148.71319174 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.33241399 PAW double counting = 19027.24841093 -18882.80526635 entropy T*S EENTRO = 0.04995651 eigenvalues EBANDS = -2157.40768448 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.07347041 eV energy without entropy = -383.12342692 energy(sigma->0) = -383.09012258 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 282 total energy-change (2. order) :-0.8411046E-02 (-0.2344101E-03) number of electron 184.0000031 magnetization augmentation part 6.1401467 magnetization Broyden mixing: rms(total) = 0.11540E-01 rms(broyden)= 0.11508E-01 rms(prec ) = 0.15999E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2646 3.8174 2.4953 1.4394 1.4394 1.1541 0.9362 0.9362 0.9422 0.6921 0.6921 0.3153 0.3153 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14815.98018513 -Hartree energ DENC = -21157.09991500 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.39664501 PAW double counting = 19011.02257169 -18866.56970730 entropy T*S EENTRO = 0.05062410 eigenvalues EBANDS = -2149.10399068 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.08188146 eV energy without entropy = -383.13250556 energy(sigma->0) = -383.09875616 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.1077199E-01 (-0.2140556E-03) number of electron 184.0000031 magnetization augmentation part 6.1404108 magnetization Broyden mixing: rms(total) = 0.71000E-02 rms(broyden)= 0.70898E-02 rms(prec ) = 0.97472E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2938 4.2490 2.5293 2.1123 1.1702 1.1702 0.9347 0.9347 0.9612 0.7632 0.6822 0.6822 0.3153 0.3153 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14815.98018513 -Hartree energ DENC = -21164.87062970 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.44217741 PAW double counting = 18999.13485728 -18854.67846457 entropy T*S EENTRO = 0.05066486 eigenvalues EBANDS = -2141.39314945 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.09265345 eV energy without entropy = -383.14331831 energy(sigma->0) = -383.10954173 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.7518392E-02 (-0.1300695E-03) number of electron 184.0000031 magnetization augmentation part 6.1402343 magnetization Broyden mixing: rms(total) = 0.52186E-02 rms(broyden)= 0.52167E-02 rms(prec ) = 0.68879E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3853 5.2419 2.4916 2.4916 1.2665 1.2665 1.0861 1.0012 1.0012 0.7987 0.7987 0.6599 0.6599 0.3153 0.3153 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14815.98018513 -Hartree energ DENC = -21168.75405596 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.46000127 PAW double counting = 18997.18965269 -18852.73422177 entropy T*S EENTRO = 0.05054812 eigenvalues EBANDS = -2137.53398692 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.10017184 eV energy without entropy = -383.15071995 energy(sigma->0) = -383.11702121 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.6999056E-02 (-0.5424739E-04) number of electron 184.0000031 magnetization augmentation part 6.1394408 magnetization Broyden mixing: rms(total) = 0.37278E-02 rms(broyden)= 0.37266E-02 rms(prec ) = 0.47332E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4371 5.9220 2.7695 2.4467 1.3435 1.3435 1.1967 0.9694 0.9694 0.9210 0.9210 0.7788 0.6719 0.6719 0.3153 0.3153 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14815.98018513 -Hartree energ DENC = -21171.83885942 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.47319842 PAW double counting = 19000.27518477 -18855.81982176 entropy T*S EENTRO = 0.05059053 eigenvalues EBANDS = -2134.46935416 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.10717089 eV energy without entropy = -383.15776142 energy(sigma->0) = -383.12403440 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 327 total energy-change (2. order) :-0.5476490E-02 (-0.2564009E-04) number of electron 184.0000031 magnetization augmentation part 6.1396907 magnetization Broyden mixing: rms(total) = 0.22675E-02 rms(broyden)= 0.22661E-02 rms(prec ) = 0.29971E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4765 6.5471 2.9779 2.4472 1.3498 1.3498 1.2317 1.2317 1.0529 0.9817 0.9817 0.7545 0.7545 0.6668 0.6668 0.3153 0.3153 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14815.98018513 -Hartree energ DENC = -21173.09258612 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.46855142 PAW double counting = 19003.74332394 -18859.28658123 entropy T*S EENTRO = 0.05054483 eigenvalues EBANDS = -2133.21779095 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.11264738 eV energy without entropy = -383.16319222 energy(sigma->0) = -383.12949566 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.4175823E-02 (-0.2350447E-04) number of electron 184.0000031 magnetization augmentation part 6.1399007 magnetization Broyden mixing: rms(total) = 0.18215E-02 rms(broyden)= 0.18204E-02 rms(prec ) = 0.22707E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5446 7.2087 3.3027 2.2359 2.2359 1.2929 1.2929 1.0577 1.0577 1.0716 1.0716 0.8428 0.8124 0.8124 0.6662 0.6662 0.3153 0.3153 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14815.98018513 -Hartree energ DENC = -21173.72950421 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.46273844 PAW double counting = 19006.69191606 -18862.23436766 entropy T*S EENTRO = 0.05055450 eigenvalues EBANDS = -2132.58005107 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.11682321 eV energy without entropy = -383.16737771 energy(sigma->0) = -383.13367471 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 318 total energy-change (2. order) :-0.2813642E-02 (-0.1286015E-04) number of electron 184.0000031 magnetization augmentation part 6.1397254 magnetization Broyden mixing: rms(total) = 0.11041E-02 rms(broyden)= 0.11033E-02 rms(prec ) = 0.14042E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5880 7.5863 3.8043 2.4232 2.4232 1.3218 1.3218 1.1620 1.1620 1.0216 1.0216 0.8716 0.8716 0.8158 0.8158 0.6658 0.6658 0.3153 0.3153 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14815.98018513 -Hartree energ DENC = -21174.02000444 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.45720045 PAW double counting = 19008.72768002 -18864.27013146 entropy T*S EENTRO = 0.05051678 eigenvalues EBANDS = -2132.28678893 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.11963685 eV energy without entropy = -383.17015363 energy(sigma->0) = -383.13647578 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 300 total energy-change (2. order) :-0.1513798E-02 (-0.8901447E-05) number of electron 184.0000031 magnetization augmentation part 6.1395186 magnetization Broyden mixing: rms(total) = 0.97600E-03 rms(broyden)= 0.97513E-03 rms(prec ) = 0.11249E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6291 7.9117 4.3408 2.5081 2.5081 1.4666 1.2858 1.2858 1.0372 1.0372 0.9758 0.9758 1.0160 1.0160 0.8129 0.8129 0.6657 0.6657 0.3153 0.3153 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14815.98018513 -Hartree energ DENC = -21174.15002367 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.45460884 PAW double counting = 19009.33550789 -18864.87822865 entropy T*S EENTRO = 0.05053115 eigenvalues EBANDS = -2132.15543694 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.12115065 eV energy without entropy = -383.17168179 energy(sigma->0) = -383.13799436 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 273 total energy-change (2. order) :-0.7675819E-03 (-0.3035122E-05) number of electron 184.0000031 magnetization augmentation part 6.1395515 magnetization Broyden mixing: rms(total) = 0.51968E-03 rms(broyden)= 0.51865E-03 rms(prec ) = 0.63726E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6644 8.1343 4.8334 2.6103 2.6103 1.5198 1.3835 1.3835 1.0941 1.0941 1.1481 1.1481 0.3153 0.3153 0.9553 0.9553 0.6657 0.6657 0.8103 0.8103 0.8351 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14815.98018513 -Hartree energ DENC = -21174.20401964 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.45348568 PAW double counting = 19008.95080793 -18864.49363656 entropy T*S EENTRO = 0.05050119 eigenvalues EBANDS = -2132.10094756 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.12191823 eV energy without entropy = -383.17241942 energy(sigma->0) = -383.13875196 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.3627059E-03 (-0.1850793E-05) number of electron 184.0000031 magnetization augmentation part 6.1396099 magnetization Broyden mixing: rms(total) = 0.49178E-03 rms(broyden)= 0.49143E-03 rms(prec ) = 0.54880E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6675 8.2153 5.1131 2.6538 2.6538 1.6797 1.6797 1.0257 1.0257 1.1756 1.1756 1.2249 1.0148 1.0148 0.3153 0.3153 0.6658 0.6658 0.8636 0.8636 0.8382 0.8382 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14815.98018513 -Hartree energ DENC = -21174.23540852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.45293183 PAW double counting = 19008.33387176 -18863.87666797 entropy T*S EENTRO = 0.05051565 eigenvalues EBANDS = -2132.06941442 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.12228093 eV energy without entropy = -383.17279659 energy(sigma->0) = -383.13911948 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 228 total energy-change (2. order) :-0.1459036E-03 (-0.3967673E-06) number of electron 184.0000031 magnetization augmentation part 6.1396087 magnetization Broyden mixing: rms(total) = 0.33054E-03 rms(broyden)= 0.33049E-03 rms(prec ) = 0.37623E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7233 8.4511 5.6196 3.1604 2.4450 2.2278 1.5244 1.0951 1.0951 1.3005 1.3005 1.2710 0.3153 0.3153 1.0526 1.0526 0.9427 0.9427 0.6658 0.6658 0.8524 0.8082 0.8082 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14815.98018513 -Hartree energ DENC = -21174.25199662 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.45290754 PAW double counting = 19008.07795163 -18863.62075105 entropy T*S EENTRO = 0.05051552 eigenvalues EBANDS = -2132.05294459 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.12242684 eV energy without entropy = -383.17294236 energy(sigma->0) = -383.13926535 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.1387055E-03 (-0.9478156E-06) number of electron 184.0000031 magnetization augmentation part 6.1395708 magnetization Broyden mixing: rms(total) = 0.29514E-03 rms(broyden)= 0.29478E-03 rms(prec ) = 0.31614E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6858 8.4772 5.7478 3.1310 2.4782 2.2850 1.4832 1.4832 1.0773 1.0773 1.2407 1.2407 0.3153 0.3153 1.0216 1.0216 0.9357 0.9357 0.6657 0.6657 0.8735 0.8041 0.8041 0.6947 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14815.98018513 -Hartree energ DENC = -21174.27501524 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.45308817 PAW double counting = 19007.89419422 -18863.43702774 entropy T*S EENTRO = 0.05052111 eigenvalues EBANDS = -2132.03021679 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.12256554 eV energy without entropy = -383.17308665 energy(sigma->0) = -383.13940591 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 237 total energy-change (2. order) :-0.1618902E-04 (-0.1605410E-06) number of electron 184.0000031 magnetization augmentation part 6.1395698 magnetization Broyden mixing: rms(total) = 0.26585E-03 rms(broyden)= 0.26578E-03 rms(prec ) = 0.28493E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6938 8.6387 5.7598 3.2728 2.4530 2.1279 1.8071 1.0814 1.0814 1.2022 1.2022 1.3332 1.3332 0.3153 0.3153 1.0790 1.0790 0.9341 0.9341 0.6658 0.6658 0.8675 0.8675 0.8180 0.8180 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14815.98018513 -Hartree energ DENC = -21174.27692787 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.45303681 PAW double counting = 19007.94400130 -18863.48684899 entropy T*S EENTRO = 0.05052621 eigenvalues EBANDS = -2132.02825992 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.12258173 eV energy without entropy = -383.17310794 energy(sigma->0) = -383.13942380 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 201 total energy-change (2. order) :-0.3191217E-04 (-0.1377847E-06) number of electron 184.0000031 magnetization augmentation part 6.1395769 magnetization Broyden mixing: rms(total) = 0.12316E-03 rms(broyden)= 0.12304E-03 rms(prec ) = 0.14099E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7235 8.6799 6.2034 3.5954 2.5523 2.5523 1.8389 1.3031 1.3031 1.1179 1.1179 1.3464 1.3464 0.3153 0.3153 0.9568 0.9568 0.9398 0.9398 0.9751 0.9751 0.6658 0.6658 0.8185 0.8028 0.8028 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14815.98018513 -Hartree energ DENC = -21174.28797685 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.45313421 PAW double counting = 19007.97586032 -18863.51870414 entropy T*S EENTRO = 0.05052711 eigenvalues EBANDS = -2132.01734503 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.12261364 eV energy without entropy = -383.17314076 energy(sigma->0) = -383.13945601 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.2106896E-04 (-0.9651334E-07) number of electron 184.0000031 magnetization augmentation part 6.1395841 magnetization Broyden mixing: rms(total) = 0.10869E-03 rms(broyden)= 0.10861E-03 rms(prec ) = 0.11926E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7343 8.7336 6.4716 4.0691 2.5931 2.5931 1.6798 1.0850 1.0850 1.4540 1.4540 1.1242 1.1242 1.2292 1.2292 0.3153 0.3153 0.9505 0.9505 1.0268 1.0268 0.6658 0.6658 0.8089 0.8089 0.8160 0.8160 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14815.98018513 -Hartree energ DENC = -21174.29402824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.45310504 PAW double counting = 19007.98124116 -18863.52410048 entropy T*S EENTRO = 0.05052632 eigenvalues EBANDS = -2132.01126924 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.12263471 eV energy without entropy = -383.17316104 energy(sigma->0) = -383.13947682 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 210 total energy-change (2. order) :-0.1157907E-04 (-0.4647073E-07) number of electron 184.0000031 magnetization augmentation part 6.1395923 magnetization Broyden mixing: rms(total) = 0.11046E-03 rms(broyden)= 0.11041E-03 rms(prec ) = 0.11670E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7639 8.7692 6.8488 4.4230 2.6602 2.6602 2.0848 1.5667 1.2364 1.2364 1.1658 1.1658 1.3043 1.3043 0.3153 0.3153 1.0292 1.0292 0.6658 0.6658 0.9329 0.9329 0.9932 0.9932 0.8076 0.8076 0.8562 0.8562 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14815.98018513 -Hartree energ DENC = -21174.29677776 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.45306723 PAW double counting = 19007.98087621 -18863.52371048 entropy T*S EENTRO = 0.05052250 eigenvalues EBANDS = -2132.00851472 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.12264629 eV energy without entropy = -383.17316879 energy(sigma->0) = -383.13948712 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 219 total energy-change (2. order) :-0.7721892E-05 (-0.3042489E-07) number of electron 184.0000031 magnetization augmentation part 6.1395923 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 12.76274539 Ewald energy TEWEN = 14815.98018513 -Hartree energ DENC = -21174.29813080 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 467.45304180 PAW double counting = 19008.03411434 -18863.57695163 entropy T*S EENTRO = 0.05052030 eigenvalues EBANDS = -2132.00713875 atomic energy EATOM = 7482.47896021 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -383.12265401 eV energy without entropy = -383.17317431 energy(sigma->0) = -383.13949411 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.6991 0.9892 0.7215 0.7089 0.5201 (the norm of the test charge is 1.0000) 1 -57.5086 2 -57.3770 3 -57.9311 4 -57.6535 5 -57.4635 6 -58.0605 7 -92.9934 8 -93.4539 9 -92.9819 10 -92.7591 11 -92.7973 12 -93.0894 13 -93.6201 14 -93.1502 15 -92.8940 16 -92.8115 17 -79.3135 18 -79.6519 19 -80.3947 20 -80.1906 21 -79.6289 22 -79.7763 23 -80.4904 24 -80.2735 25 -71.9808 26 -72.2643 27 -72.1245 28 -71.9816 29 -72.2198 30 -72.3771 31 -41.6501 32 -41.5497 33 -43.3595 34 -41.1697 35 -41.1273 36 -41.2348 37 -41.7407 38 -41.7739 39 -41.6993 40 -44.7108 41 -44.6274 42 -39.6544 43 -39.7783 44 -39.7054 45 -39.7594 46 -39.6876 47 -39.8067 48 -42.9423 49 -42.9478 50 -42.8288 51 -42.8110 52 -41.8295 53 -41.7255 54 -43.7077 55 -41.5003 56 -41.4757 57 -41.2861 58 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-11.2117 2.00000 37 -10.5610 2.00000 38 -10.4958 2.00000 39 -10.3166 2.00000 40 -10.1460 2.00000 41 -10.0418 2.00000 42 -9.8895 2.00000 43 -9.8580 2.00000 44 -9.7487 2.00000 45 -9.7170 2.00000 46 -9.6275 2.00000 47 -9.5357 2.00000 48 -9.5213 2.00000 49 -9.4860 2.00000 50 -9.3673 2.00000 51 -9.2212 2.00000 52 -9.2027 2.00000 53 -9.0729 2.00000 54 -9.0551 2.00000 55 -9.0258 2.00000 56 -8.8912 2.00000 57 -8.8112 2.00000 58 -8.6726 2.00000 59 -8.6248 2.00000 60 -8.6120 2.00000 61 -8.5206 2.00000 62 -8.3806 2.00000 63 -8.1968 2.00000 64 -8.1628 2.00000 65 -8.1255 2.00000 66 -8.0291 2.00000 67 -7.8856 2.00000 68 -7.8726 2.00000 69 -7.8395 2.00000 70 -7.7472 2.00000 71 -7.5467 2.00000 72 -7.5249 2.00000 73 -7.4610 2.00000 74 -7.3311 2.00000 75 -7.2290 2.00000 76 -7.1555 2.00000 77 -7.1380 2.00000 78 -6.9694 2.00000 79 -6.9084 2.00000 80 -6.8160 2.00000 81 -6.8137 2.00000 82 -6.6784 2.00000 83 -6.6385 2.00000 84 -6.4999 2.00000 85 -6.1180 2.00000 86 -6.0157 2.00000 87 -5.8825 2.00004 88 -5.7935 2.00051 89 -5.4854 2.07023 90 -5.4214 2.03930 91 -5.3953 1.99148 92 -5.3648 1.89845 93 -0.8305 -0.00000 94 -0.7371 -0.00000 95 -0.4084 -0.00000 96 -0.3213 -0.00000 97 -0.2124 -0.00000 98 -0.1100 -0.00000 99 -0.0429 -0.00000 100 -0.0162 -0.00000 101 0.1602 0.00000 102 0.2198 0.00000 103 0.2451 0.00000 104 0.3298 0.00000 105 0.3862 0.00000 106 0.3998 0.00000 107 0.5115 0.00000 108 0.5272 0.00000 109 0.5432 0.00000 110 0.6083 0.00000 111 0.6228 0.00000 112 0.6716 0.00000 113 0.6942 0.00000 114 0.7105 0.00000 115 0.7634 0.00000 116 0.7920 0.00000 117 0.7985 0.00000 118 0.8272 0.00000 119 0.8487 0.00000 120 0.8777 0.00000 121 0.9020 0.00000 122 0.9218 0.00000 123 0.9658 0.00000 124 1.0370 0.00000 125 1.0663 0.00000 126 1.0819 0.00000 127 1.1092 0.00000 128 1.1190 0.00000 129 1.1542 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 10.175 13.531 0.001 0.003 -0.001 -0.004 -0.010 0.003 13.531 17.991 0.002 0.004 -0.001 -0.005 -0.014 0.004 0.001 0.002 -4.312 0.002 -0.003 8.438 -0.003 0.005 0.003 0.004 0.002 -4.310 0.001 -0.003 8.433 -0.001 -0.001 -0.001 -0.003 0.001 -4.306 0.005 -0.001 8.426 -0.004 -0.005 8.438 -0.003 0.005 -18.646 0.005 -0.010 -0.010 -0.014 -0.003 8.433 -0.001 0.005 -18.637 0.003 0.003 0.004 0.005 -0.001 8.426 -0.010 0.003 -18.624 total augmentation occupancy for first ion, spin component: 1 7.272 -3.085 0.100 0.199 -0.035 0.015 0.031 -0.006 -3.085 1.336 -0.075 -0.158 0.034 -0.008 -0.017 0.003 0.100 -0.075 1.590 -0.001 -0.005 0.137 -0.003 0.006 0.199 -0.158 -0.001 1.589 0.005 -0.003 0.131 -0.001 -0.035 0.034 -0.005 0.005 1.607 0.006 -0.001 0.125 0.015 -0.008 0.137 -0.003 0.006 0.012 -0.001 0.001 0.031 -0.017 -0.003 0.131 -0.001 -0.001 0.011 -0.000 -0.006 0.003 0.006 -0.001 0.125 0.001 -0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 12.76275 12.76275 12.76275 Ewald 4797.26364 4329.64926 5689.05461 633.81175 -488.78089 1223.98091 Hartree 6777.35391 6452.35761 7944.59312 561.80636 -418.56160 1203.81809 E(xc) -723.98122 -724.36831 -724.26931 0.13096 -0.27713 -0.15995 Local -13560.63589-12772.58590-15605.81002 -1193.56446 887.91233 -2433.52341 n-local -65.60740 -61.73019 -62.92187 -0.82975 0.10877 -2.14686 augment 10.81698 10.17311 9.89245 -0.24271 1.39966 0.04961 Kinetic 2746.10011 2742.86611 2725.40376 1.04411 17.72008 8.84290 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -5.9271170 -10.8755703 -11.2945168 2.1562664 -0.4787706 0.8612971 in kB -1.0551436 -1.9360658 -2.0106465 0.3838579 -0.0852306 0.1533279 external PRESSURE = -1.6672853 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 9000.00 direct lattice vectors reciprocal lattice vectors 30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000 0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.103E+03 -.310E+02 -.106E+03 -.102E+03 0.296E+02 0.103E+03 -.105E+01 0.134E+01 0.331E+01 -.848E-04 -.189E-04 -.933E-05 0.609E+02 0.184E+03 0.265E+02 -.605E+02 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-.283E+02 -.570E+02 -.568E+02 0.295E+02 0.637E+02 0.585E+02 -.119E+01 -.684E+01 -.177E+01 -.274E-04 -.166E-03 -.485E-04 -.765E+02 0.574E+02 -.460E+02 0.820E+02 -.614E+02 0.475E+02 -.561E+01 0.409E+01 -.157E+01 -.131E-03 0.925E-04 -.561E-04 -.709E+02 0.119E+02 0.651E+02 0.760E+02 -.104E+02 -.698E+02 -.515E+01 -.153E+01 0.477E+01 0.525E-05 0.295E-04 0.229E-04 -.354E+02 0.841E+02 -.319E+02 0.373E+02 -.895E+02 0.361E+02 -.193E+01 0.544E+01 -.422E+01 0.755E-07 0.362E-04 0.205E-04 ----------------------------------------------------------------------------------------------- 0.333E+02 -.535E+02 -.353E+02 0.313E-12 0.000E+00 0.220E-12 -.334E+02 0.535E+02 0.353E+02 0.915E-03 -.128E-02 0.426E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 6.49987 10.53167 4.92338 0.046572 -0.022780 0.010423 8.06551 7.92245 4.20824 0.019798 0.008465 0.016468 4.15712 9.10556 3.44596 0.010956 -0.002797 -0.003716 19.45676 12.81409 7.26010 0.040074 0.186975 0.052012 16.68593 11.64239 7.56324 -0.411137 0.686907 -0.563903 17.80817 15.52209 7.24699 0.037465 -0.060476 0.016008 8.11608 9.78870 4.30072 -0.156425 -0.060224 -0.087523 5.10249 10.69899 3.71426 -0.015575 0.009399 0.032208 10.83922 10.78169 5.43475 -0.226006 -0.050047 -0.051540 13.39852 9.44810 5.28506 0.143804 0.124739 0.081844 11.27839 8.42062 7.31476 -0.080867 -0.089506 0.087399 18.26643 11.54470 6.62594 0.103912 -0.137372 0.074623 19.26498 14.53423 6.57520 0.077786 0.080923 -0.017356 19.04608 8.44356 6.48578 0.082989 0.169679 0.203268 17.07776 6.42728 5.42569 0.092032 0.116961 0.314603 16.92761 7.33794 8.35838 -0.077685 0.156128 0.077547 8.48971 10.41577 2.81636 -0.026707 0.031182 -0.003635 9.28774 10.22913 5.37077 -0.030047 0.043863 0.115545 5.83769 11.23682 2.30944 -0.041146 0.019990 -0.061416 4.03680 11.90879 4.13667 -0.106201 0.017668 0.022571 17.96408 11.70838 5.00934 -0.058122 -0.112990 -0.049144 18.80655 10.01828 6.90557 0.180139 -0.206985 -0.045742 19.13852 14.29854 4.91972 0.017224 -0.008960 0.062260 20.66994 15.40250 6.80417 -0.029966 0.027911 -0.091363 11.83767 9.47977 6.03840 -0.088146 0.017874 -0.124900 10.41220 9.18323 8.60502 0.097598 0.019493 -0.082073 13.75775 11.14970 5.13323 0.193633 -0.438151 0.472477 17.66925 7.42232 6.76854 -0.061183 -0.130161 -0.341053 17.99317 7.71964 9.65176 0.163391 -0.031858 0.121665 18.11990 5.17158 4.85930 0.060288 -0.026490 0.015020 6.15850 9.96190 5.80436 -0.012586 0.002752 0.007341 6.74663 11.54711 5.28203 -0.019461 -0.004142 -0.005977 7.73650 10.85467 2.36670 0.025769 -0.035692 0.025625 7.90769 7.45860 5.19340 -0.004339 0.012517 0.005104 9.01631 7.53875 3.80643 -0.015231 0.012676 0.001369 7.26206 7.58655 3.53535 -0.003097 -0.018886 -0.008403 3.36105 9.23466 2.69801 -0.023307 -0.009025 -0.027162 3.68939 8.75927 4.38099 -0.006004 -0.003391 0.005796 4.82117 8.30157 3.09495 0.004187 0.005129 -0.007632 5.27589 11.68548 1.65701 0.019573 -0.008983 0.013999 3.18569 11.65200 4.52546 0.059727 0.009419 -0.028527 11.32693 11.17552 4.09367 -0.151408 0.005995 -0.097616 10.84018 11.94994 6.36774 0.025799 -0.032288 -0.006682 14.25908 8.58304 6.15277 0.104812 0.019663 -0.002362 13.51483 8.92286 3.88768 -0.179680 -0.074993 0.036298 10.33571 7.42203 6.73266 -0.009213 -0.023850 0.050704 12.47907 7.75101 7.89956 -0.039573 0.048461 -0.046758 9.46857 9.52099 8.43308 -0.067417 -0.011747 -0.026046 10.88778 9.80491 9.25682 0.040442 -0.043167 -0.027820 14.69059 11.30762 4.76758 0.344428 0.396006 -0.268715 13.67805 11.62381 6.03766 0.170622 0.102679 -0.064576 19.24949 12.83030 8.34479 0.245020 0.074852 0.021890 20.49960 12.49847 7.10201 0.048985 0.050282 0.035520 18.36805 12.49278 4.59132 0.012038 0.139417 0.010344 16.70965 11.59635 8.65010 0.166662 -0.070583 0.249320 16.23772 10.73425 7.16904 -0.834930 -0.325753 0.092418 16.09102 12.52950 7.24482 0.099900 -0.439288 0.166162 17.78132 16.53335 6.80868 0.039925 -0.043161 -0.010807 17.87050 15.63887 8.34223 0.018181 -0.018168 -0.043289 16.83813 15.04827 7.02654 0.082774 -0.037155 -0.015144 19.34441 15.04959 4.34168 0.001573 0.028079 -0.006236 20.67038 16.07484 7.49948 0.015121 0.093141 0.059436 19.37069 8.34865 5.03391 0.020075 -0.052349 -0.070609 20.21936 8.03328 7.31215 -0.007259 -0.094624 -0.060142 15.82816 5.78897 5.92725 -0.005321 0.007153 -0.001270 16.83622 7.28804 4.24226 -0.022763 0.064896 -0.080453 15.81074 8.32876 8.48544 0.058657 -0.075002 -0.048981 16.41195 5.95126 8.53431 0.010020 -0.039243 -0.010572 18.17200 8.69279 9.89278 -0.013859 -0.085427 -0.014044 18.80416 7.13888 9.86542 -0.104818 0.093043 -0.036900 18.85877 5.39297 4.19530 -0.015045 0.005265 0.000244 18.40445 4.40511 5.46694 -0.037430 0.036134 -0.017420 ----------------------------------------------------------------------------------- total drift: -0.017049 -0.009173 0.015934 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -383.1226540140 eV energy without entropy= -383.1731743117 energy(sigma->0) = -383.13949411 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % volume of typ 5: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.672 1.494 0.013 2.179 2 0.672 1.504 0.017 2.193 3 0.672 1.505 0.017 2.194 4 0.673 1.503 0.013 2.189 5 0.674 1.521 0.018 2.213 6 0.671 1.499 0.017 2.186 7 0.667 0.963 0.336 1.966 8 0.673 0.961 0.320 1.954 9 0.680 0.965 0.269 1.914 10 0.683 0.986 0.235 1.905 11 0.678 0.979 0.234 1.892 12 0.670 0.981 0.350 2.001 13 0.671 0.954 0.315 1.941 14 0.673 0.963 0.274 1.910 15 0.679 0.977 0.232 1.887 16 0.679 0.981 0.238 1.898 17 1.243 2.949 0.010 4.203 18 1.237 2.974 0.005 4.216 19 1.242 2.953 0.010 4.205 20 1.245 2.944 0.010 4.199 21 1.243 2.953 0.010 4.206 22 1.234 2.980 0.004 4.218 23 1.242 2.951 0.010 4.203 24 1.245 2.945 0.011 4.201 25 0.974 2.202 0.006 3.182 26 0.965 2.230 0.014 3.208 27 0.980 2.208 0.016 3.204 28 0.975 2.189 0.006 3.169 29 0.961 2.240 0.014 3.214 30 0.964 2.232 0.014 3.210 31 0.159 0.002 0.000 0.162 32 0.158 0.002 0.000 0.161 33 0.148 0.006 0.000 0.154 34 0.162 0.002 0.000 0.164 35 0.161 0.002 0.000 0.163 36 0.162 0.002 0.000 0.164 37 0.162 0.002 0.000 0.164 38 0.161 0.002 0.000 0.164 39 0.161 0.002 0.000 0.163 40 0.154 0.006 0.000 0.160 41 0.155 0.006 0.000 0.161 42 0.152 0.001 0.000 0.152 43 0.152 0.001 0.000 0.153 44 0.152 0.001 0.000 0.152 45 0.151 0.001 0.000 0.151 46 0.152 0.001 0.000 0.153 47 0.151 0.001 0.000 0.152 48 0.161 0.004 0.000 0.165 49 0.161 0.004 0.000 0.165 50 0.162 0.004 0.000 0.167 51 0.161 0.004 0.000 0.165 52 0.159 0.002 0.000 0.161 53 0.159 0.002 0.000 0.161 54 0.149 0.006 0.000 0.156 55 0.163 0.002 0.000 0.166 56 0.164 0.002 0.000 0.167 57 0.159 0.002 0.000 0.161 58 0.161 0.002 0.000 0.163 59 0.161 0.002 0.000 0.163 60 0.161 0.002 0.000 0.163 61 0.154 0.006 0.000 0.160 62 0.156 0.006 0.000 0.162 63 0.152 0.001 0.000 0.153 64 0.152 0.001 0.000 0.153 65 0.152 0.001 0.000 0.152 66 0.152 0.001 0.000 0.153 67 0.151 0.001 0.000 0.152 68 0.152 0.001 0.000 0.153 69 0.160 0.004 0.000 0.165 70 0.160 0.004 0.000 0.164 71 0.161 0.004 0.000 0.165 72 0.161 0.004 0.000 0.165 -------------------------------------------------- tot 33.13 55.80 3.04 91.97 total amount of memory used by VASP MPI-rank0 563024. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 7992. kBytes fftplans : 111241. kBytes grid : 300664. kBytes one-center: 221. kBytes wavefun : 112906. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 695.234 User time (sec): 614.234 System time (sec): 81.000 Elapsed time (sec): 696.348 Maximum memory used (kb): 1305144. Average memory used (kb): N/A Minor page faults: 387351 Major page faults: 0 Voluntary context switches: 13108